Hyperfine Interaction and Chemical Bonding in the BeH Molecule
Knight, L. B. Hyperfine Interaction and Chemical Bonding in the BeH Molecule. J. Chem. Phys. 1972, 56, 1152-1152.
ESRspectra of the BeH and BeD molecules in their ground 2Î£+ states were measured while isolated in solid argon matrices at 4Â°K. gtensors and hyperfine structure (hfs) constants for interaction with 9Be, H, and D were determined. |Î¨ (0)| 2 values at Be and H nuclei were found to be 0.317(2) and 0.0434(2) a.u., respectively, as compared to 0.3223 and 0.0367 a.u. recently calculated by Bender and Davidson using a 1039 CI wavefunction. The HF SCF function of Cade and Huo gave poorer agreement with the measured |Î¨ (0)| N 2 values but gave satisfactory agreement with experimental values of ã€ˆ(3 cos 2 Î¸ N âˆ’1)/r N 3 ã€‰. Approximate spin distributions and bonding among the alkalineâ€earth hydride molecules are briefly discussed.
Journal of Chemical Physics